(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate

C14H16ClN3S — CID 2862007

IUPAC(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CCC)c(C)nc2c(Cl)cccc12
InChIInChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h4,6-7H,3,5H2,1-2H3,(H3,16,17)
InChIKeyKTTRMNBKVOVAPS-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.13
Rot. Bonds3

About (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate

(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate (PubChem CID 2862007) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate
PubChem CID2862007
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CCC)c(C)nc2c(Cl)cccc12
InChIInChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h4,6-7H,3,5H2,1-2H3,(H3,16,17)
InChIKeyKTTRMNBKVOVAPS-UHFFFAOYSA-N
XLogP4.13
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate?
The IUPAC name of (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate (CID 2862007) is (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate.
What is the SMILES notation for (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate?
The canonical SMILES for (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate is [H]/N=C(\N)Sc1c(CCC)c(C)nc2c(Cl)cccc12.
What is the InChIKey of (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate?
The InChIKey is KTTRMNBKVOVAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-3-5-9-8(2)18-12-10(6-4-7-11(12)15)13(9)19-14(16)17/h4,6-7H,3,5H2,1-2H3,(H3,16,17).
What are the key properties of (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate?
(8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate has a molecular weight of 293.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2-methyl-3-propylquinolin-4-yl) carbamimidothioate is sourced from PubChem (CID 2862007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).